USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 162 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 3 -23.879 -1.869 -0.556 1.00 2.02 N ATOM 28 CA GLY A 3 -22.577 -2.489 -0.730 1.00 1.43 C ATOM 29 C GLY A 3 -21.745 -1.737 -1.772 1.00 65.02 C ATOM 30 O GLY A 3 -20.521 -1.683 -1.672 1.00 14.32 O ATOM 0 HA2 GLY A 3 -22.047 -2.503 0.222 1.00 1.43 H new ATOM 0 HA3 GLY A 3 -22.703 -3.526 -1.040 1.00 1.43 H new ATOM 34 N ALA A 4 -22.445 -1.177 -2.748 1.00 64.14 N ATOM 35 CA ALA A 4 -21.787 -0.431 -3.807 1.00 64.02 C ATOM 36 C ALA A 4 -20.908 0.658 -3.188 1.00 60.43 C ATOM 37 O ALA A 4 -19.990 1.160 -3.833 1.00 34.20 O ATOM 38 CB ALA A 4 -22.840 0.140 -4.758 1.00 13.42 C ATOM 0 H ALA A 4 -23.461 -1.225 -2.827 1.00 64.14 H new ATOM 0 HA ALA A 4 -21.139 -1.084 -4.392 1.00 64.02 H new ATOM 0 HB1 ALA A 4 -22.347 0.700 -5.553 1.00 13.42 H new ATOM 0 HB2 ALA A 4 -23.418 -0.675 -5.193 1.00 13.42 H new ATOM 0 HB3 ALA A 4 -23.507 0.803 -4.207 1.00 13.42 H new ATOM 44 N LEU A 5 -21.220 0.989 -1.944 1.00 43.11 N ATOM 45 CA LEU A 5 -20.471 2.009 -1.231 1.00 72.00 C ATOM 46 C LEU A 5 -19.158 1.408 -0.721 1.00 0.24 C ATOM 47 O LEU A 5 -18.144 2.100 -0.645 1.00 73.23 O ATOM 48 CB LEU A 5 -21.329 2.634 -0.129 1.00 35.32 C ATOM 49 CG LEU A 5 -21.119 4.130 0.118 1.00 75.53 C ATOM 50 CD1 LEU A 5 -21.727 4.962 -1.012 1.00 13.31 C ATOM 51 CD2 LEU A 5 -21.662 4.539 1.488 1.00 54.44 C ATOM 0 H LEU A 5 -21.982 0.569 -1.411 1.00 43.11 H new ATOM 0 HA LEU A 5 -20.210 2.827 -1.902 1.00 72.00 H new ATOM 0 HB2 LEU A 5 -22.378 2.471 -0.376 1.00 35.32 H new ATOM 0 HB3 LEU A 5 -21.134 2.101 0.802 1.00 35.32 H new ATOM 0 HG LEU A 5 -20.047 4.330 0.123 1.00 75.53 H new ATOM 0 HD11 LEU A 5 -21.564 6.021 -0.812 1.00 13.31 H new ATOM 0 HD12 LEU A 5 -21.254 4.694 -1.957 1.00 13.31 H new ATOM 0 HD13 LEU A 5 -22.797 4.765 -1.074 1.00 13.31 H new ATOM 0 HD21 LEU A 5 -21.501 5.606 1.639 1.00 54.44 H new ATOM 0 HD22 LEU A 5 -22.729 4.323 1.536 1.00 54.44 H new ATOM 0 HD23 LEU A 5 -21.143 3.980 2.267 1.00 54.44 H new ATOM 63 N PHE A 6 -19.222 0.128 -0.387 1.00 55.32 N ATOM 64 CA PHE A 6 -18.052 -0.573 0.112 1.00 74.04 C ATOM 65 C PHE A 6 -17.071 -0.881 -1.021 1.00 33.45 C ATOM 66 O PHE A 6 -15.857 -0.849 -0.824 1.00 44.01 O ATOM 67 CB PHE A 6 -18.543 -1.890 0.717 1.00 61.13 C ATOM 68 CG PHE A 6 -18.124 -3.132 -0.071 1.00 2.31 C ATOM 69 CD1 PHE A 6 -19.068 -3.909 -0.668 1.00 41.33 C ATOM 70 CD2 PHE A 6 -16.809 -3.460 -0.176 1.00 54.30 C ATOM 71 CE1 PHE A 6 -18.679 -5.061 -1.400 1.00 22.24 C ATOM 72 CE2 PHE A 6 -16.421 -4.613 -0.908 1.00 74.33 C ATOM 73 CZ PHE A 6 -17.364 -5.389 -1.504 1.00 34.22 C ATOM 0 H PHE A 6 -20.066 -0.442 -0.452 1.00 55.32 H new ATOM 0 HA PHE A 6 -17.535 0.045 0.846 1.00 74.04 H new ATOM 0 HB2 PHE A 6 -18.164 -1.974 1.735 1.00 61.13 H new ATOM 0 HB3 PHE A 6 -19.631 -1.864 0.783 1.00 61.13 H new ATOM 0 HD1 PHE A 6 -20.113 -3.649 -0.585 1.00 41.33 H new ATOM 0 HD2 PHE A 6 -16.059 -2.843 0.297 1.00 54.30 H new ATOM 0 HE1 PHE A 6 -19.428 -5.677 -1.875 1.00 22.24 H new ATOM 0 HE2 PHE A 6 -15.376 -4.873 -0.991 1.00 74.33 H new ATOM 0 HZ PHE A 6 -17.069 -6.266 -2.060 1.00 34.22 H new ATOM 83 N LEU A 7 -17.635 -1.174 -2.184 1.00 73.11 N ATOM 84 CA LEU A 7 -16.826 -1.488 -3.349 1.00 34.14 C ATOM 85 C LEU A 7 -15.810 -0.366 -3.578 1.00 5.05 C ATOM 86 O LEU A 7 -14.613 -0.622 -3.691 1.00 12.43 O ATOM 87 CB LEU A 7 -17.717 -1.767 -4.561 1.00 0.54 C ATOM 88 CG LEU A 7 -18.199 -3.211 -4.722 1.00 0.30 C ATOM 89 CD1 LEU A 7 -17.040 -4.196 -4.560 1.00 51.50 C ATOM 90 CD2 LEU A 7 -19.350 -3.514 -3.761 1.00 33.31 C ATOM 0 H LEU A 7 -18.642 -1.200 -2.344 1.00 73.11 H new ATOM 0 HA LEU A 7 -16.258 -2.403 -3.182 1.00 34.14 H new ATOM 0 HB2 LEU A 7 -18.591 -1.118 -4.502 1.00 0.54 H new ATOM 0 HB3 LEU A 7 -17.171 -1.485 -5.461 1.00 0.54 H new ATOM 0 HG LEU A 7 -18.585 -3.333 -5.734 1.00 0.30 H new ATOM 0 HD11 LEU A 7 -17.409 -5.215 -4.679 1.00 51.50 H new ATOM 0 HD12 LEU A 7 -16.282 -3.994 -5.317 1.00 51.50 H new ATOM 0 HD13 LEU A 7 -16.602 -4.082 -3.569 1.00 51.50 H new ATOM 0 HD21 LEU A 7 -19.674 -4.546 -3.895 1.00 33.31 H new ATOM 0 HD22 LEU A 7 -19.014 -3.370 -2.734 1.00 33.31 H new ATOM 0 HD23 LEU A 7 -20.183 -2.842 -3.968 1.00 33.31 H new ATOM 102 N GLY A 8 -16.327 0.852 -3.638 1.00 43.50 N ATOM 103 CA GLY A 8 -15.481 2.014 -3.851 1.00 64.42 C ATOM 104 C GLY A 8 -14.500 2.197 -2.691 1.00 55.41 C ATOM 105 O GLY A 8 -13.488 2.882 -2.832 1.00 0.34 O ATOM 0 H GLY A 8 -17.321 1.060 -3.543 1.00 43.50 H new ATOM 0 HA2 GLY A 8 -14.929 1.901 -4.784 1.00 64.42 H new ATOM 0 HA3 GLY A 8 -16.100 2.905 -3.953 1.00 64.42 H new ATOM 109 N PHE A 9 -14.834 1.574 -1.571 1.00 32.34 N ATOM 110 CA PHE A 9 -13.995 1.659 -0.388 1.00 23.01 C ATOM 111 C PHE A 9 -12.772 0.748 -0.516 1.00 62.23 C ATOM 112 O PHE A 9 -11.744 0.991 0.115 1.00 22.21 O ATOM 113 CB PHE A 9 -14.844 1.192 0.796 1.00 72.22 C ATOM 114 CG PHE A 9 -14.792 2.127 2.006 1.00 0.25 C ATOM 115 CD1 PHE A 9 -15.681 3.152 2.111 1.00 14.32 C ATOM 116 CD2 PHE A 9 -13.860 1.935 2.977 1.00 34.02 C ATOM 117 CE1 PHE A 9 -15.633 4.021 3.233 1.00 62.22 C ATOM 118 CE2 PHE A 9 -13.812 2.804 4.098 1.00 61.52 C ATOM 119 CZ PHE A 9 -14.700 3.829 4.203 1.00 73.45 C ATOM 0 H PHE A 9 -15.675 1.008 -1.458 1.00 32.34 H new ATOM 0 HA PHE A 9 -13.640 2.681 -0.256 1.00 23.01 H new ATOM 0 HB2 PHE A 9 -15.880 1.093 0.471 1.00 72.22 H new ATOM 0 HB3 PHE A 9 -14.509 0.201 1.101 1.00 72.22 H new ATOM 0 HD1 PHE A 9 -16.423 3.304 1.341 1.00 14.32 H new ATOM 0 HD2 PHE A 9 -13.156 1.120 2.895 1.00 34.02 H new ATOM 0 HE1 PHE A 9 -16.338 4.835 3.316 1.00 62.22 H new ATOM 0 HE2 PHE A 9 -13.070 2.651 4.868 1.00 61.52 H new ATOM 0 HZ PHE A 9 -14.664 4.490 5.056 1.00 73.45 H new ATOM 129 N LEU A 10 -12.925 -0.282 -1.335 1.00 51.40 N ATOM 130 CA LEU A 10 -11.846 -1.230 -1.554 1.00 44.15 C ATOM 131 C LEU A 10 -10.586 -0.474 -1.978 1.00 72.42 C ATOM 132 O LEU A 10 -9.471 -0.952 -1.772 1.00 24.15 O ATOM 133 CB LEU A 10 -12.277 -2.313 -2.545 1.00 41.24 C ATOM 134 CG LEU A 10 -13.368 -3.271 -2.060 1.00 52.55 C ATOM 135 CD1 LEU A 10 -13.771 -4.248 -3.165 1.00 53.51 C ATOM 136 CD2 LEU A 10 -12.933 -3.996 -0.784 1.00 34.32 C ATOM 0 H LEU A 10 -13.780 -0.481 -1.855 1.00 51.40 H new ATOM 0 HA LEU A 10 -11.606 -1.754 -0.629 1.00 44.15 H new ATOM 0 HB2 LEU A 10 -12.627 -1.826 -3.455 1.00 41.24 H new ATOM 0 HB3 LEU A 10 -11.399 -2.900 -2.815 1.00 41.24 H new ATOM 0 HG LEU A 10 -14.252 -2.684 -1.812 1.00 52.55 H new ATOM 0 HD11 LEU A 10 -14.547 -4.917 -2.794 1.00 53.51 H new ATOM 0 HD12 LEU A 10 -14.151 -3.692 -4.022 1.00 53.51 H new ATOM 0 HD13 LEU A 10 -12.903 -4.833 -3.468 1.00 53.51 H new ATOM 0 HD21 LEU A 10 -13.726 -4.670 -0.460 1.00 34.32 H new ATOM 0 HD22 LEU A 10 -12.027 -4.569 -0.982 1.00 34.32 H new ATOM 0 HD23 LEU A 10 -12.736 -3.265 0.000 1.00 34.32 H new ATOM 148 N GLY A 11 -10.804 0.695 -2.564 1.00 63.13 N ATOM 149 CA GLY A 11 -9.701 1.521 -3.019 1.00 11.53 C ATOM 150 C GLY A 11 -8.767 1.876 -1.861 1.00 73.02 C ATOM 151 O GLY A 11 -7.546 1.855 -2.014 1.00 51.03 O ATOM 0 H GLY A 11 -11.730 1.089 -2.734 1.00 63.13 H new ATOM 0 HA2 GLY A 11 -9.143 0.994 -3.793 1.00 11.53 H new ATOM 0 HA3 GLY A 11 -10.088 2.434 -3.471 1.00 11.53 H new ATOM 155 N ALA A 12 -9.375 2.194 -0.727 1.00 32.31 N ATOM 156 CA ALA A 12 -8.613 2.552 0.457 1.00 63.23 C ATOM 157 C ALA A 12 -8.214 1.279 1.207 1.00 20.44 C ATOM 158 O ALA A 12 -7.373 1.319 2.103 1.00 50.23 O ATOM 159 CB ALA A 12 -9.436 3.506 1.325 1.00 65.10 C ATOM 0 H ALA A 12 -10.387 2.211 -0.603 1.00 32.31 H new ATOM 0 HA ALA A 12 -7.696 3.072 0.180 1.00 63.23 H new ATOM 0 HB1 ALA A 12 -8.864 3.775 2.213 1.00 65.10 H new ATOM 0 HB2 ALA A 12 -9.668 4.407 0.757 1.00 65.10 H new ATOM 0 HB3 ALA A 12 -10.363 3.017 1.624 1.00 65.10 H new ATOM 165 N ALA A 13 -8.837 0.178 0.812 1.00 0.02 N ATOM 166 CA ALA A 13 -8.559 -1.104 1.435 1.00 32.03 C ATOM 167 C ALA A 13 -7.173 -1.588 0.999 1.00 43.44 C ATOM 168 O ALA A 13 -6.517 -2.336 1.722 1.00 43.22 O ATOM 169 CB ALA A 13 -9.663 -2.099 1.074 1.00 30.44 C ATOM 0 H ALA A 13 -9.534 0.148 0.068 1.00 0.02 H new ATOM 0 HA ALA A 13 -8.550 -1.008 2.521 1.00 32.03 H new ATOM 0 HB1 ALA A 13 -9.453 -3.061 1.542 1.00 30.44 H new ATOM 0 HB2 ALA A 13 -10.622 -1.723 1.430 1.00 30.44 H new ATOM 0 HB3 ALA A 13 -9.701 -2.223 -0.008 1.00 30.44 H new ATOM 357 N LEU A 25 0.364 13.775 0.399 1.00 74.22 N ATOM 358 CA LEU A 25 -0.807 14.449 -0.135 1.00 33.23 C ATOM 359 C LEU A 25 -2.021 13.526 -0.012 1.00 71.24 C ATOM 360 O LEU A 25 -3.125 13.984 0.281 1.00 43.10 O ATOM 361 CB LEU A 25 -0.543 14.929 -1.564 1.00 23.13 C ATOM 362 CG LEU A 25 0.240 16.236 -1.698 1.00 2.54 C ATOM 363 CD1 LEU A 25 1.087 16.240 -2.972 1.00 2.32 C ATOM 364 CD2 LEU A 25 -0.696 17.445 -1.627 1.00 35.10 C ATOM 0 HA LEU A 25 -1.027 15.346 0.443 1.00 33.23 H new ATOM 0 HB2 LEU A 25 0.000 14.147 -2.094 1.00 23.13 H new ATOM 0 HB3 LEU A 25 -1.502 15.049 -2.069 1.00 23.13 H new ATOM 0 HG LEU A 25 0.927 16.311 -0.855 1.00 2.54 H new ATOM 0 HD11 LEU A 25 1.633 17.181 -3.043 1.00 2.32 H new ATOM 0 HD12 LEU A 25 1.794 15.411 -2.941 1.00 2.32 H new ATOM 0 HD13 LEU A 25 0.438 16.131 -3.841 1.00 2.32 H new ATOM 0 HD21 LEU A 25 -0.114 18.362 -1.725 1.00 35.10 H new ATOM 0 HD22 LEU A 25 -1.424 17.389 -2.436 1.00 35.10 H new ATOM 0 HD23 LEU A 25 -1.217 17.446 -0.669 1.00 35.10 H new ATOM 376 N GLU A 26 -1.777 12.245 -0.239 1.00 34.42 N ATOM 377 CA GLU A 26 -2.836 11.254 -0.156 1.00 72.51 C ATOM 378 C GLU A 26 -3.147 10.931 1.306 1.00 61.24 C ATOM 379 O GLU A 26 -4.249 10.489 1.628 1.00 2.44 O ATOM 380 CB GLU A 26 -2.465 9.987 -0.930 1.00 41.10 C ATOM 381 CG GLU A 26 -3.020 10.034 -2.356 1.00 1.32 C ATOM 382 CD GLU A 26 -2.778 8.710 -3.082 1.00 34.10 C ATOM 383 OE1 GLU A 26 -1.719 8.090 -2.904 1.00 72.44 O ATOM 384 OE2 GLU A 26 -3.738 8.328 -3.855 1.00 31.11 O ATOM 0 H GLU A 26 -0.860 11.869 -0.481 1.00 34.42 H new ATOM 0 HA GLU A 26 -3.733 11.671 -0.615 1.00 72.51 H new ATOM 0 HB2 GLU A 26 -1.381 9.880 -0.961 1.00 41.10 H new ATOM 0 HB3 GLU A 26 -2.857 9.112 -0.412 1.00 41.10 H new ATOM 0 HG2 GLU A 26 -4.089 10.247 -2.327 1.00 1.32 H new ATOM 0 HG3 GLU A 26 -2.547 10.847 -2.907 1.00 1.32 H new ATOM 392 N LEU A 27 -2.156 11.163 2.155 1.00 20.54 N ATOM 393 CA LEU A 27 -2.310 10.901 3.576 1.00 11.11 C ATOM 394 C LEU A 27 -3.426 11.785 4.135 1.00 14.54 C ATOM 395 O LEU A 27 -4.295 11.309 4.864 1.00 53.13 O ATOM 396 CB LEU A 27 -0.972 11.069 4.300 1.00 33.33 C ATOM 397 CG LEU A 27 -0.856 10.381 5.662 1.00 14.42 C ATOM 398 CD1 LEU A 27 0.474 9.635 5.787 1.00 72.14 C ATOM 399 CD2 LEU A 27 -1.061 11.383 6.799 1.00 61.24 C ATOM 0 H LEU A 27 -1.243 11.530 1.886 1.00 20.54 H new ATOM 0 HA LEU A 27 -2.609 9.866 3.742 1.00 11.11 H new ATOM 0 HB2 LEU A 27 -0.181 10.688 3.654 1.00 33.33 H new ATOM 0 HB3 LEU A 27 -0.786 12.134 4.436 1.00 33.33 H new ATOM 0 HG LEU A 27 -1.650 9.638 5.740 1.00 14.42 H new ATOM 0 HD11 LEU A 27 0.531 9.155 6.764 1.00 72.14 H new ATOM 0 HD12 LEU A 27 0.541 8.878 5.006 1.00 72.14 H new ATOM 0 HD13 LEU A 27 1.298 10.340 5.680 1.00 72.14 H new ATOM 0 HD21 LEU A 27 -0.974 10.870 7.757 1.00 61.24 H new ATOM 0 HD22 LEU A 27 -0.304 12.165 6.736 1.00 61.24 H new ATOM 0 HD23 LEU A 27 -2.052 11.830 6.716 1.00 61.24 H new ATOM 411 N ASP A 28 -3.367 13.058 3.771 1.00 12.23 N ATOM 412 CA ASP A 28 -4.362 14.014 4.227 1.00 75.41 C ATOM 413 C ASP A 28 -5.626 13.873 3.376 1.00 75.40 C ATOM 414 O ASP A 28 -6.699 14.323 3.774 1.00 12.34 O ATOM 415 CB ASP A 28 -3.854 15.450 4.082 1.00 52.31 C ATOM 416 CG ASP A 28 -3.229 16.045 5.346 1.00 35.32 C ATOM 417 OD1 ASP A 28 -2.839 15.315 6.270 1.00 51.42 O ATOM 418 OD2 ASP A 28 -3.147 17.332 5.360 1.00 41.22 O ATOM 0 H ASP A 28 -2.646 13.449 3.165 1.00 12.23 H new ATOM 0 HA ASP A 28 -4.570 13.809 5.277 1.00 75.41 H new ATOM 0 HB2 ASP A 28 -3.115 15.479 3.281 1.00 52.31 H new ATOM 0 HB3 ASP A 28 -4.685 16.084 3.772 1.00 52.31 H new ATOM 424 N LYS A 29 -5.457 13.244 2.223 1.00 14.12 N ATOM 425 CA LYS A 29 -6.570 13.037 1.312 1.00 42.21 C ATOM 426 C LYS A 29 -7.489 11.951 1.876 1.00 34.41 C ATOM 427 O LYS A 29 -8.710 12.095 1.859 1.00 21.41 O ATOM 428 CB LYS A 29 -6.061 12.741 -0.100 1.00 71.12 C ATOM 429 CG LYS A 29 -7.179 12.902 -1.131 1.00 25.14 C ATOM 430 CD LYS A 29 -7.337 11.634 -1.972 1.00 62.43 C ATOM 431 CE LYS A 29 -8.356 11.842 -3.093 1.00 3.24 C ATOM 432 NZ LYS A 29 -8.503 10.608 -3.897 1.00 50.11 N ATOM 0 H LYS A 29 -4.565 12.870 1.898 1.00 14.12 H new ATOM 0 HA LYS A 29 -7.165 13.946 1.225 1.00 42.21 H new ATOM 0 HB2 LYS A 29 -5.238 13.414 -0.342 1.00 71.12 H new ATOM 0 HB3 LYS A 29 -5.666 11.726 -0.143 1.00 71.12 H new ATOM 0 HG2 LYS A 29 -8.117 13.125 -0.623 1.00 25.14 H new ATOM 0 HG3 LYS A 29 -6.960 13.749 -1.781 1.00 25.14 H new ATOM 0 HD2 LYS A 29 -6.374 11.354 -2.399 1.00 62.43 H new ATOM 0 HD3 LYS A 29 -7.655 10.809 -1.335 1.00 62.43 H new ATOM 0 HE2 LYS A 29 -9.320 12.123 -2.669 1.00 3.24 H new ATOM 0 HE3 LYS A 29 -8.038 12.664 -3.734 1.00 3.24 H new ATOM 0 HZ1 LYS A 29 -9.199 10.767 -4.653 1.00 50.11 H new ATOM 0 HZ2 LYS A 29 -7.586 10.356 -4.318 1.00 50.11 H new ATOM 0 HZ3 LYS A 29 -8.828 9.832 -3.286 1.00 50.11 H new ATOM 445 N TRP A 30 -6.866 10.887 2.363 1.00 13.35 N ATOM 446 CA TRP A 30 -7.611 9.777 2.929 1.00 43.34 C ATOM 447 C TRP A 30 -7.928 10.117 4.387 1.00 63.45 C ATOM 448 O TRP A 30 -9.068 9.970 4.829 1.00 75.23 O ATOM 449 CB TRP A 30 -6.841 8.464 2.775 1.00 64.00 C ATOM 450 CG TRP A 30 -5.728 8.270 3.807 1.00 41.22 C ATOM 451 CD1 TRP A 30 -4.405 8.342 3.614 1.00 74.53 C ATOM 452 CD2 TRP A 30 -5.897 7.968 5.208 1.00 42.41 C ATOM 453 NE1 TRP A 30 -3.710 8.109 4.784 1.00 71.31 N ATOM 454 CE2 TRP A 30 -4.647 7.875 5.785 1.00 22.24 C ATOM 455 CE3 TRP A 30 -7.068 7.781 5.964 1.00 3.42 C ATOM 456 CZ2 TRP A 30 -4.447 7.591 7.140 1.00 63.33 C ATOM 457 CZ3 TRP A 30 -6.852 7.499 7.317 1.00 72.45 C ATOM 458 CH2 TRP A 30 -5.599 7.400 7.913 1.00 51.41 C ATOM 0 H TRP A 30 -5.853 10.771 2.377 1.00 13.35 H new ATOM 0 HA TRP A 30 -8.549 9.628 2.394 1.00 43.34 H new ATOM 0 HB2 TRP A 30 -7.542 7.633 2.851 1.00 64.00 H new ATOM 0 HB3 TRP A 30 -6.407 8.424 1.776 1.00 64.00 H new ATOM 0 HD1 TRP A 30 -3.940 8.555 2.663 1.00 74.53 H new ATOM 0 HE1 TRP A 30 -2.696 8.109 4.894 1.00 71.31 H new ATOM 0 HE3 TRP A 30 -8.056 7.850 5.534 1.00 3.42 H new ATOM 0 HZ2 TRP A 30 -3.457 7.523 7.567 1.00 63.33 H new ATOM 0 HZ3 TRP A 30 -7.719 7.347 7.943 1.00 72.45 H new ATOM 0 HH2 TRP A 30 -5.515 7.177 8.966 1.00 51.41 H new ATOM 469 N ALA A 31 -6.901 10.564 5.095 1.00 31.22 N ATOM 470 CA ALA A 31 -7.056 10.925 6.493 1.00 23.12 C ATOM 471 C ALA A 31 -8.116 12.021 6.618 1.00 22.42 C ATOM 472 O ALA A 31 -8.702 12.204 7.684 1.00 11.50 O ATOM 473 CB ALA A 31 -5.703 11.357 7.062 1.00 71.52 C ATOM 0 H ALA A 31 -5.958 10.684 4.726 1.00 31.22 H new ATOM 0 HA ALA A 31 -7.397 10.068 7.074 1.00 23.12 H new ATOM 0 HB1 ALA A 31 -5.819 11.628 8.111 1.00 71.52 H new ATOM 0 HB2 ALA A 31 -4.993 10.535 6.976 1.00 71.52 H new ATOM 0 HB3 ALA A 31 -5.332 12.217 6.504 1.00 71.52 H new ATOM 479 N SER A 32 -8.332 12.720 5.513 1.00 41.13 N ATOM 480 CA SER A 32 -9.312 13.792 5.486 1.00 25.11 C ATOM 481 C SER A 32 -10.681 13.261 5.918 1.00 0.41 C ATOM 482 O SER A 32 -11.537 14.028 6.358 1.00 34.21 O ATOM 483 CB SER A 32 -9.403 14.421 4.093 1.00 61.54 C ATOM 484 OG SER A 32 -10.717 14.891 3.804 1.00 55.24 O ATOM 0 H SER A 32 -7.845 12.565 4.630 1.00 41.13 H new ATOM 0 HA SER A 32 -8.992 14.565 6.184 1.00 25.11 H new ATOM 0 HB2 SER A 32 -8.698 15.249 4.023 1.00 61.54 H new ATOM 0 HB3 SER A 32 -9.108 13.687 3.344 1.00 61.54 H new ATOM 0 HG SER A 32 -10.733 15.287 2.908 1.00 55.24 H new ATOM 490 N LEU A 33 -10.844 11.954 5.779 1.00 10.14 N ATOM 491 CA LEU A 33 -12.094 11.313 6.150 1.00 31.54 C ATOM 492 C LEU A 33 -12.449 11.691 7.589 1.00 73.24 C ATOM 493 O LEU A 33 -13.623 11.842 7.924 1.00 11.14 O ATOM 494 CB LEU A 33 -12.012 9.804 5.912 1.00 23.11 C ATOM 495 CG LEU A 33 -11.659 8.950 7.132 1.00 4.24 C ATOM 496 CD1 LEU A 33 -11.982 7.476 6.881 1.00 50.14 C ATOM 497 CD2 LEU A 33 -10.200 9.157 7.541 1.00 52.23 C ATOM 0 H LEU A 33 -10.132 11.321 5.415 1.00 10.14 H new ATOM 0 HA LEU A 33 -12.908 11.669 5.518 1.00 31.54 H new ATOM 0 HB2 LEU A 33 -12.972 9.465 5.522 1.00 23.11 H new ATOM 0 HB3 LEU A 33 -11.269 9.619 5.136 1.00 23.11 H new ATOM 0 HG LEU A 33 -12.277 9.276 7.969 1.00 4.24 H new ATOM 0 HD11 LEU A 33 -11.722 6.891 7.763 1.00 50.14 H new ATOM 0 HD12 LEU A 33 -13.047 7.367 6.674 1.00 50.14 H new ATOM 0 HD13 LEU A 33 -11.408 7.118 6.026 1.00 50.14 H new ATOM 0 HD21 LEU A 33 -9.975 8.539 8.410 1.00 52.23 H new ATOM 0 HD22 LEU A 33 -9.547 8.874 6.715 1.00 52.23 H new ATOM 0 HD23 LEU A 33 -10.037 10.206 7.789 1.00 52.23 H new ATOM 509 N TRP A 34 -11.412 11.831 8.403 1.00 12.21 N ATOM 510 CA TRP A 34 -11.600 12.188 9.799 1.00 10.44 C ATOM 511 C TRP A 34 -12.187 13.600 9.851 1.00 13.04 C ATOM 512 O TRP A 34 -13.303 13.795 10.329 1.00 73.34 O ATOM 513 CB TRP A 34 -10.290 12.055 10.579 1.00 4.44 C ATOM 514 CG TRP A 34 -9.787 10.617 10.710 1.00 61.54 C ATOM 515 CD1 TRP A 34 -8.614 10.113 10.304 1.00 21.21 C ATOM 516 CD2 TRP A 34 -10.494 9.511 11.309 1.00 64.44 C ATOM 517 NE1 TRP A 34 -8.513 8.768 10.596 1.00 24.42 N ATOM 518 CE2 TRP A 34 -9.693 8.390 11.226 1.00 62.52 C ATOM 519 CE3 TRP A 34 -11.768 9.459 11.901 1.00 61.44 C ATOM 520 CZ2 TRP A 34 -10.078 7.135 11.716 1.00 14.23 C ATOM 521 CZ3 TRP A 34 -12.137 8.197 12.385 1.00 3.25 C ATOM 522 CH2 TRP A 34 -11.343 7.059 12.309 1.00 73.03 C ATOM 0 H TRP A 34 -10.440 11.704 8.122 1.00 12.21 H new ATOM 0 HA TRP A 34 -12.297 11.504 10.282 1.00 10.44 H new ATOM 0 HB2 TRP A 34 -9.524 12.654 10.087 1.00 4.44 H new ATOM 0 HB3 TRP A 34 -10.429 12.473 11.576 1.00 4.44 H new ATOM 0 HD1 TRP A 34 -7.844 10.687 9.810 1.00 21.21 H new ATOM 0 HE1 TRP A 34 -7.719 8.163 10.388 1.00 24.42 H new ATOM 0 HE3 TRP A 34 -12.411 10.323 11.977 1.00 61.44 H new ATOM 0 HZ2 TRP A 34 -9.433 6.272 11.640 1.00 14.23 H new ATOM 0 HZ3 TRP A 34 -13.107 8.102 12.850 1.00 3.25 H new ATOM 0 HH2 TRP A 34 -11.701 6.120 12.706 1.00 73.03 H new